WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C5H9(1+)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-195.515010335 Hartree
Dipole Moment	1.9823 Debye
Server	default (2770077)
CPU time	28.2 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 93
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.51662 Hartree
2	-	2	-10.46861 Hartree
3	-	2	-10.46853 Hartree
4	-	2	-10.38543 Hartree
5	-	2	-10.38542 Hartree
6	-	2	-1.08055 Hartree
7	-	2	-0.93161 Hartree
8	-	2	-0.90323 Hartree
9	-	2	-0.79403 Hartree
10	-	2	-0.76801 Hartree
11	-	2	-0.72411 Hartree
12	-	2	-0.62953 Hartree
13	-	2	-0.62258 Hartree
14	-	2	-0.61592 Hartree
15	-	2	-0.58530 Hartree
16	-	2	-0.57961 Hartree
17	-	2	-0.56615 Hartree
18	-	2	-0.52129 Hartree
19	-	2	-0.49691 Hartree
20	-	0	-0.38955 Hartree
21	-	0	-0.12708 Hartree
22	-	0	-0.10637 Hartree
23	-	0	-0.07422 Hartree
24	-	0	-0.06822 Hartree
25	-	0	-0.06302 Hartree
26	-	0	-0.04220 Hartree
27	-	0	-0.02861 Hartree
28	-	0	-0.01784 Hartree
29	-	0	-0.00473 Hartree
30	-	0	0.00870 Hartree
31	-	0	0.03155 Hartree
32	-	0	0.05465 Hartree
33	-	0	0.06469 Hartree
34	-	0	0.09255 Hartree
35	-	0	0.28370 Hartree
36	-	0	0.30080 Hartree
37	-	0	0.31232 Hartree
38	-	0	0.32991 Hartree
39	-	0	0.34246 Hartree
40	-	0	0.34715 Hartree
41	-	0	0.37927 Hartree
42	-	0	0.38237 Hartree
43	-	0	0.43100 Hartree
44	-	0	0.47177 Hartree
45	-	0	0.49333 Hartree
46	-	0	0.49391 Hartree
47	-	0	0.55779 Hartree
48	-	0	0.59972 Hartree
49	-	0	0.62989 Hartree
50	-	0	0.66471 Hartree
51	-	0	0.67826 Hartree
52	-	0	0.68251 Hartree
53	-	0	0.69016 Hartree
54	-	0	0.70546 Hartree
55	-	0	0.72107 Hartree
56	-	0	0.73691 Hartree
57	-	0	0.77723 Hartree
58	-	0	0.78389 Hartree
59	-	0	0.82375 Hartree
60	-	0	0.92724 Hartree
61	-	0	1.01690 Hartree
62	-	0	1.03056 Hartree
63	-	0	1.27895 Hartree
64	-	0	1.31305 Hartree
65	-	0	1.32824 Hartree
66	-	0	1.36634 Hartree
67	-	0	1.46692 Hartree
68	-	0	1.46897 Hartree
69	-	0	1.53340 Hartree
70	-	0	1.59766 Hartree
71	-	0	1.67477 Hartree
72	-	0	1.71929 Hartree
73	-	0	1.75663 Hartree
74	-	0	1.76826 Hartree
75	-	0	1.79787 Hartree
76	-	0	1.84949 Hartree
77	-	0	1.94279 Hartree
78	-	0	2.03417 Hartree
79	-	0	2.05055 Hartree
80	-	0	2.06640 Hartree
81	-	0	2.12562 Hartree
82	-	0	2.14533 Hartree
83	-	0	2.16827 Hartree
84	-	0	2.32102 Hartree
85	-	0	2.34590 Hartree
86	-	0	2.36996 Hartree
87	-	0	2.43160 Hartree
88	-	0	2.46276 Hartree
89	-	0	3.77679 Hartree
90	-	0	3.98918 Hartree
91	-	0	4.04554 Hartree
92	-	0	4.15473 Hartree
93	-	0	4.27664 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.19348
2	C	-0.19348
3	C	0.24681
4	H	0.25358
5	C	-0.72213
6	H	0.30890
7	H	0.27981
8	H	0.26980
9	H	0.30691
10	C	-0.72213
11	H	0.26980
12	H	0.27981
13	H	0.30890
14	H	0.30691

Natural Atomic Orbitals

Display Range		- / 93
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999267655	-10.348788187 Hartree
2	C1 Val(2S)	1.065304722	-0.517596763 Hartree
3	C1 Ryd(3S)	0.001269022	1.025922606 Hartree
4	C1 Ryd(4S)	0.000021133	3.987458005 Hartree
5	C1 Val(2p)	0.992697558	-0.334445764 Hartree
6	C1 Ryd(3p)	0.001667508	0.491666125 Hartree
7	C1 Val(2p)	1.192307047	-0.324915672 Hartree
8	C1 Ryd(3p)	0.002528888	0.584919422 Hartree
9	C1 Val(2p)	0.930871510	-0.320706832 Hartree
10	C1 Ryd(3p)	0.002824861	0.459089186 Hartree
11	C1 Ryd(3d)	0.000804970	1.770175301 Hartree
12	C1 Ryd(3d)	0.000836439	1.821499981 Hartree
13	C1 Ryd(3d)	0.000644591	1.901077037 Hartree
14	C1 Ryd(3d)	0.000780659	1.892749258 Hartree
15	C1 Ryd(3d)	0.001655036	1.877336865 Hartree
16	C2 Cor(1S)	1.999267655	-10.348788187 Hartree
17	C2 Val(2S)	1.065304722	-0.517596763 Hartree
18	C2 Ryd(3S)	0.001269022	1.025922606 Hartree
19	C2 Ryd(4S)	0.000021133	3.987458005 Hartree
20	C2 Val(2p)	0.992697558	-0.334445764 Hartree
21	C2 Ryd(3p)	0.001667508	0.491666125 Hartree
22	C2 Val(2p)	1.192307047	-0.324915672 Hartree
23	C2 Ryd(3p)	0.002528888	0.584919422 Hartree
24	C2 Val(2p)	0.930871510	-0.320706832 Hartree
25	C2 Ryd(3p)	0.002824861	0.459089186 Hartree
26	C2 Ryd(3d)	0.000804970	1.770175301 Hartree
27	C2 Ryd(3d)	0.000836439	1.821499981 Hartree
28	C2 Ryd(3d)	0.000644591	1.901077037 Hartree
29	C2 Ryd(3d)	0.000780659	1.892749258 Hartree
30	C2 Ryd(3d)	0.001655036	1.877336865 Hartree
31	C3 Cor(1S)	1.998910112	-10.408284839 Hartree
32	C3 Val(2S)	1.180538609	-0.572645353 Hartree
33	C3 Ryd(3S)	0.001996284	0.814930707 Hartree
34	C3 Ryd(4S)	0.000006337	3.879927549 Hartree
35	C3 Val(2p)	0.591981710	-0.318080313 Hartree
36	C3 Ryd(3p)	0.001494591	0.321026443 Hartree
37	C3 Val(2p)	0.879773556	-0.322951778 Hartree
38	C3 Ryd(3p)	0.004059203	0.522672497 Hartree
39	C3 Val(2p)	1.089523171	-0.341916437 Hartree
40	C3 Ryd(3p)	0.000740414	0.355139497 Hartree
41	C3 Ryd(3d)	0.000636346	1.783724335 Hartree
42	C3 Ryd(3d)	0.001072230	1.909183784 Hartree
43	C3 Ryd(3d)	0.000184580	1.669060775 Hartree
44	C3 Ryd(3d)	0.001144302	1.902225830 Hartree
45	C3 Ryd(3d)	0.001126367	1.631860660 Hartree
46	H4 Val(1S)	0.745879874	-0.133433698 Hartree
47	H4 Ryd(2S)	0.000538594	0.372963228 Hartree
48	C5 Cor(1S)	1.999343773	-10.257677512 Hartree
49	C5 Val(2S)	1.128640452	-0.474104678 Hartree
50	C5 Ryd(3S)	0.000702375	1.074557746 Hartree
51	C5 Ryd(4S)	0.000012274	4.038240296 Hartree
52	C5 Val(2p)	1.283520385	-0.287634908 Hartree
53	C5 Ryd(3p)	0.001897039	0.480551120 Hartree
54	C5 Val(2p)	1.085711645	-0.276256217 Hartree
55	C5 Ryd(3p)	0.001930793	0.395587378 Hartree
56	C5 Val(2p)	1.214108040	-0.286942813 Hartree
57	C5 Ryd(3p)	0.003088039	0.530655588 Hartree
58	C5 Ryd(3d)	0.000813095	1.912869401 Hartree
59	C5 Ryd(3d)	0.000374294	1.677081050 Hartree
60	C5 Ryd(3d)	0.000500745	1.853838395 Hartree
61	C5 Ryd(3d)	0.000591925	1.848244429 Hartree
62	C5 Ryd(3d)	0.000893733	1.982583662 Hartree
63	H6 Val(1S)	0.690594941	-0.077771874 Hartree
64	H6 Ryd(2S)	0.000509852	0.482922527 Hartree
65	H7 Val(1S)	0.719470719	-0.086398686 Hartree
66	H7 Ryd(2S)	0.000716786	0.505612608 Hartree
67	H8 Val(1S)	0.729558625	-0.097086867 Hartree
68	H8 Ryd(2S)	0.000643170	0.518732428 Hartree
69	H9 Val(1S)	0.692129773	-0.099491755 Hartree
70	H9 Ryd(2S)	0.000962790	0.397756976 Hartree
71	C10 Cor(1S)	1.999343773	-10.257677512 Hartree
72	C10 Val(2S)	1.128640452	-0.474104678 Hartree
73	C10 Ryd(3S)	0.000702375	1.074557746 Hartree
74	C10 Ryd(4S)	0.000012274	4.038240296 Hartree
75	C10 Val(2p)	1.283520385	-0.287634908 Hartree
76	C10 Ryd(3p)	0.001897039	0.480551120 Hartree
77	C10 Val(2p)	1.085711645	-0.276256217 Hartree
78	C10 Ryd(3p)	0.001930793	0.395587378 Hartree
79	C10 Val(2p)	1.214108040	-0.286942813 Hartree
80	C10 Ryd(3p)	0.003088039	0.530655588 Hartree
81	C10 Ryd(3d)	0.000813095	1.912869401 Hartree
82	C10 Ryd(3d)	0.000374294	1.677081050 Hartree
83	C10 Ryd(3d)	0.000500745	1.853838395 Hartree
84	C10 Ryd(3d)	0.000591925	1.848244429 Hartree
85	C10 Ryd(3d)	0.000893733	1.982583662 Hartree
86	H11 Val(1S)	0.729558625	-0.097086867 Hartree
87	H11 Ryd(2S)	0.000643170	0.518732428 Hartree
88	H12 Val(1S)	0.719470719	-0.086398686 Hartree
89	H12 Ryd(2S)	0.000716786	0.505612608 Hartree
90	H13 Val(1S)	0.690594941	-0.077771874 Hartree
91	H13 Ryd(2S)	0.000509852	0.482922527 Hartree
92	H14 Val(1S)	0.692129773	-0.099491755 Hartree
93	H14 Ryd(2S)	0.000962790	0.397756976 Hartree

Natural Hybrid Orbitals

Display Range		- / 93
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(18.62%)p4.36(81.25%)d0.01(0.13%)	0.872205484	-0.356662854 Hartree
2	BD(1)C2(C1) 2s(18.62%)p4.36(81.25%)d0.01(0.13%)	0.872205484	-0.356662854 Hartree
3	BD(1)C1(C3) 1s(15.52%)p5.44(84.38%)d0.01(0.10%)	0.952530543	-0.361247553 Hartree
4	BD(1)C3(C1) 3s(31.93%)p2.13(68.00%)d0.00(0.07%)	1.057931984	-0.395246798 Hartree
5	BD(1)C1(C10) 1s(32.42%)p2.08(67.55%)d0.00(0.03%)	1.057522829	-0.356021695 Hartree
6	BD(1)C10(C1) 10s(26.28%)p2.80(73.66%)d0.00(0.06%)	0.919254897	-0.296858836 Hartree
7	BD(1)C1(H14) 1s(33.30%)p2.00(66.64%)d0.00(0.06%)	1.304815362	-0.409942169 Hartree
8	BD(1)H14(C1) 14s(100.00%)	0.692121121	-0.097503186 Hartree
9	BD(1)C2(C3) 2s(15.52%)p5.44(84.38%)d0.01(0.10%)	0.952530543	-0.361247553 Hartree
10	BD(1)C3(C2) 3s(31.93%)p2.13(68.00%)d0.00(0.07%)	1.057931984	-0.395246798 Hartree
11	BD(1)C2(C5) 2s(32.42%)p2.08(67.55%)d0.00(0.03%)	1.057522829	-0.356021695 Hartree
12	BD(1)C5(C2) 5s(26.28%)p2.80(73.66%)d0.00(0.06%)	0.919254897	-0.296858836 Hartree
13	BD(1)C2(H9) 2s(33.30%)p2.00(66.64%)d0.00(0.06%)	1.304815362	-0.409942169 Hartree
14	BD(1)H9(C2) 9s(100.00%)	0.692121121	-0.097503186 Hartree
15	BD(1)C3(H4) 3s(36.04%)p1.77(63.88%)d0.00(0.08%)	1.264155825	-0.411612950 Hartree
16	BD(1)H4(C3) 4s(100.00%)	0.745876382	-0.132230141 Hartree
17	BD(1)C5(H6) 5s(24.85%)p3.02(75.10%)d0.00(0.06%)	1.266573778	-0.337343934 Hartree
18	BD(1)H6(C5) 6s(100.00%)	0.690594562	-0.077347809 Hartree
19	BD(1)C5(H7) 5s(23.72%)p3.21(76.22%)d0.00(0.06%)	1.268497615	-0.333012821 Hartree
20	BD(1)H7(C5) 7s(100.00%)	0.719469796	-0.085749725 Hartree
21	BD(1)C5(H8) 5s(25.18%)p2.97(74.77%)d0.00(0.06%)	1.263151115	-0.337480860 Hartree
22	BD(1)H8(C5) 8s(100.00%)	0.729558502	-0.096854569 Hartree
23	BD(1)C10(H11) 10s(25.18%)p2.97(74.77%)d0.00(0.06%)	1.263151115	-0.337480860 Hartree
24	BD(1)H11(C10) 11s(100.00%)	0.729558502	-0.096854569 Hartree
25	BD(1)C10(H12) 10s(23.72%)p3.21(76.22%)d0.00(0.06%)	1.268497615	-0.333012821 Hartree
26	BD(1)H12(C10) 12s(100.00%)	0.719469796	-0.085749725 Hartree
27	BD(1)C10(H13) 10s(24.85%)p3.02(75.10%)d0.00(0.06%)	1.266573778	-0.337343934 Hartree
28	BD(1)H13(C10) 13s(100.00%)	0.690594562	-0.077347809 Hartree
29	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999267312	-10.349167439 Hartree
30	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999267312	-10.349167439 Hartree
31	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998910201	-10.408332986 Hartree
32	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999343329	-10.257664505 Hartree
33	CR(1)C10 s(100.00%)p0.00(0.00%)	1.999343329	-10.257664505 Hartree
34	LP*(1)C3 s(0.36%)p99.99(99.37%)d0.75(0.27%)	0.368677829	-0.329709270 Hartree
35	RY*(1)C1 s(1.87%)p43.06(80.39%)d9.50(17.74%)	0.002367051	0.966731999 Hartree
36	RY*(2)C1 s(25.62%)p2.13(54.51%)d0.78(19.87%)	0.001778661	0.806427088 Hartree
37	RY*(3)C1 s(43.09%)p1.12(48.21%)d0.20(8.70%)	0.001266897	0.730924689 Hartree
38	RY*(4)C1 s(1.66%)p36.76(61.00%)d22.50(37.34%)	0.001021252	0.979262014 Hartree
39	RY*(5)C1 s(12.02%)p0.26(3.18%)d7.05(84.80%)	0.000373531	1.845699834 Hartree
40	RY*(6)C1 s(13.34%)p1.93(25.74%)d4.57(60.92%)	0.000153861	1.451379739 Hartree
41	RY*(7)C1 s(3.69%)p3.70(13.65%)d22.42(82.66%)	0.000128128	1.680929940 Hartree
42	RY*(8)C1 s(3.29%)p3.84(12.62%)d25.55(84.09%)	0.000042663	1.730720295 Hartree
43	RY*(9)C1 s(0.45%)p0.63(0.29%)d99.99(99.26%)	0.000004053	1.773512731 Hartree
44	RY*(10)C1 s(95.11%)p0.01(0.58%)d0.05(4.30%)	0.000003969	3.832893949 Hartree
45	RY*(1)C2 s(1.87%)p43.06(80.39%)d9.50(17.74%)	0.002367051	0.966731999 Hartree
46	RY*(2)C2 s(25.62%)p2.13(54.51%)d0.78(19.87%)	0.001778661	0.806427088 Hartree
47	RY*(3)C2 s(43.09%)p1.12(48.21%)d0.20(8.70%)	0.001266897	0.730924689 Hartree
48	RY*(4)C2 s(1.66%)p36.76(61.00%)d22.50(37.34%)	0.001021252	0.979262014 Hartree
49	RY*(5)C2 s(12.02%)p0.26(3.18%)d7.05(84.80%)	0.000373531	1.845699834 Hartree
50	RY*(6)C2 s(13.34%)p1.93(25.74%)d4.57(60.92%)	0.000153861	1.451379739 Hartree
51	RY*(7)C2 s(3.69%)p3.70(13.65%)d22.42(82.66%)	0.000128128	1.680929940 Hartree
52	RY*(8)C2 s(3.29%)p3.84(12.62%)d25.55(84.09%)	0.000042663	1.730720295 Hartree
53	RY*(9)C2 s(0.45%)p0.63(0.29%)d99.99(99.26%)	0.000004053	1.773512731 Hartree
54	RY*(10)C2 s(95.11%)p0.01(0.58%)d0.05(4.30%)	0.000003969	3.832893949 Hartree
55	RY*(1)C3 s(14.17%)p5.23(74.09%)d0.83(11.74%)	0.003783752	0.660171098 Hartree
56	RY*(2)C3 s(4.62%)p18.83(86.97%)d1.82(8.42%)	0.000894783	0.470629306 Hartree
57	RY*(3)C3 s(0.00%)p1.00(82.30%)d0.22(17.70%)	0.000530475	0.584654373 Hartree
58	RY*(4)C3 s(57.97%)p0.40(23.26%)d0.32(18.77%)	0.000146018	0.892984035 Hartree
59	RY*(5)C3 s(0.00%)p1.00(11.27%)d7.88(88.73%)	0.000112641	1.489930100 Hartree
60	RY*(6)C3 s(23.65%)p0.37(8.74%)d2.86(67.61%)	0.000065576	1.498557389 Hartree
61	RY*(7)C3 s(0.00%)p1.00(6.53%)d14.31(93.47%)	0.000025625	1.852503804 Hartree
62	RY*(8)C3 s(0.03%)p99.99(3.44%)d99.99(96.53%)	0.000006081	1.633819581 Hartree
63	RY*(9)C3 s(11.55%)p0.28(3.22%)d7.38(85.23%)	0.000014788	2.026346830 Hartree
64	RY*(10)C3 s(87.75%)p0.01(0.93%)d0.13(11.32%)	0.000000251	3.656425643 Hartree
65	RY*(1)H4 s(100.00%)	0.000542086	0.371759671 Hartree
66	RY*(1)C5 s(4.80%)p19.11(91.71%)d0.73(3.49%)	0.003200405	0.625753261 Hartree
67	RY*(2)C5 s(0.06%)p99.99(82.75%)d99.99(17.19%)	0.001449934	0.763004777 Hartree
68	RY*(3)C5 s(9.74%)p9.01(87.75%)d0.26(2.50%)	0.000500799	0.486495016 Hartree
69	RY*(4)C5 s(24.44%)p0.68(16.60%)d2.41(58.96%)	0.000103176	1.492081101 Hartree
70	RY*(5)C5 s(20.45%)p0.17(3.41%)d3.72(76.14%)	0.000040144	2.011999744 Hartree
71	RY*(6)C5 s(86.46%)p0.02(1.79%)d0.14(11.74%)	0.000001212	3.588077641 Hartree
72	RY*(7)C5 s(3.20%)p0.11(0.35%)d30.16(96.45%)	0.000003123	1.727897777 Hartree
73	RY*(8)C5 s(26.13%)p0.26(6.89%)d2.56(66.98%)	0.000003022	1.559484898 Hartree
74	RY*(9)C5 s(6.05%)p0.22(1.33%)d15.31(92.62%)	0.000003496	1.852218244 Hartree
75	RY*(10)C5 s(18.65%)p0.41(7.66%)d3.95(73.69%)	0.000002560	1.666941433 Hartree
76	RY*(1)H6 s(100.00%)	0.000510231	0.482498461 Hartree
77	RY*(1)H7 s(100.00%)	0.000717709	0.504963646 Hartree
78	RY*(1)H8 s(100.00%)	0.000643293	0.518500131 Hartree
79	RY*(1)H9 s(100.00%)	0.000971442	0.395768407 Hartree
80	RY*(1)C10 s(4.80%)p19.11(91.71%)d0.73(3.49%)	0.003200405	0.625753261 Hartree
81	RY*(2)C10 s(0.06%)p99.99(82.75%)d99.99(17.19%)	0.001449934	0.763004777 Hartree
82	RY*(3)C10 s(9.74%)p9.01(87.75%)d0.26(2.50%)	0.000500799	0.486495016 Hartree
83	RY*(4)C10 s(24.44%)p0.68(16.60%)d2.41(58.96%)	0.000103176	1.492081101 Hartree
84	RY*(5)C10 s(20.45%)p0.17(3.41%)d3.72(76.14%)	0.000040144	2.011999744 Hartree
85	RY*(6)C10 s(86.46%)p0.02(1.79%)d0.14(11.74%)	0.000001212	3.588077641 Hartree
86	RY*(7)C10 s(3.20%)p0.11(0.35%)d30.16(96.45%)	0.000003123	1.727897777 Hartree
87	RY*(8)C10 s(26.13%)p0.26(6.89%)d2.56(66.98%)	0.000003022	1.559484898 Hartree
88	RY*(9)C10 s(6.05%)p0.22(1.33%)d15.31(92.62%)	0.000003496	1.852218244 Hartree
89	RY*(10)C10 s(18.65%)p0.41(7.66%)d3.95(73.69%)	0.000002560	1.666941433 Hartree
90	RY*(1)H11 s(100.00%)	0.000643293	0.518500131 Hartree
91	RY*(1)H12 s(100.00%)	0.000717709	0.504963646 Hartree
92	RY*(1)H13 s(100.00%)	0.000510231	0.482498461 Hartree
93	RY*(1)H14 s(100.00%)	0.000971442	0.395768407 Hartree

Natural Bond Orbitals

Display Range		- / 93
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	6001, 6002	1.707974401	-0.707802563 Hartree
2	BD(1)C1-C3	6003, 6004	1.984184417	-0.756243097 Hartree
3	BD(1)C1-C10	6005, 6006	1.969196555	-0.836091147 Hartree
4	BD(1)C1-H14	6007, 6008	1.979681917	-0.749543808 Hartree
5	BD(1)C2-C3	6009, 6010	1.984184417	-0.756243097 Hartree
6	BD(1)C2-C5	6011, 6012	1.969196555	-0.836091147 Hartree
7	BD(1)C2-H9	6013, 6014	1.979681917	-0.749543808 Hartree
8	BD(1)C3-H4	6015, 6016	1.991259177	-0.794748270 Hartree
9	BD(1)C5-H6	6017, 6018	1.952916380	-0.674372427 Hartree
10	BD(1)C5-H7	6019, 6020	1.979986430	-0.672413276 Hartree
11	BD(1)C5-H8	6021, 6022	1.988392339	-0.682823796 Hartree
12	BD(1)C10-H11	6023, 6024	1.988392339	-0.682823796 Hartree
13	BD(1)C10-H12	6025, 6026	1.979986430	-0.672413276 Hartree
14	BD(1)C10-H13	6027, 6028	1.952916380	-0.674372427 Hartree
15	CR(1)C1	6029	1.999267312	-10.349167439 Hartree
16	CR(1)C2	6030	1.999267312	-10.349167439 Hartree
17	CR(1)C3	6031	1.998910201	-10.408332986 Hartree
18	CR(1)C5	6032	1.999343329	-10.257664505 Hartree
19	CR(1)C10	6033	1.999343329	-10.257664505 Hartree
20	LP*(1)C3	6034	0.368677829	-0.329709270 Hartree
21	RY*(1)C1	6035	0.002367051	0.966731999 Hartree
22	RY*(2)C1	6036	0.001778661	0.806427088 Hartree
23	RY*(3)C1	6037	0.001266897	0.730924689 Hartree
24	RY*(4)C1	6038	0.001021252	0.979262014 Hartree
25	RY*(5)C1	6039	0.000373531	1.845699834 Hartree
26	RY*(6)C1	6040	0.000153861	1.451379739 Hartree
27	RY*(7)C1	6041	0.000128128	1.680929940 Hartree
28	RY*(8)C1	6042	0.000042663	1.730720295 Hartree
29	RY*(9)C1	6043	0.000004053	1.773512731 Hartree
30	RY*(10)C1	6044	0.000003969	3.832893949 Hartree
31	RY*(1)C2	6045	0.002367051	0.966731999 Hartree
32	RY*(2)C2	6046	0.001778661	0.806427088 Hartree
33	RY*(3)C2	6047	0.001266897	0.730924689 Hartree
34	RY*(4)C2	6048	0.001021252	0.979262014 Hartree
35	RY*(5)C2	6049	0.000373531	1.845699834 Hartree
36	RY*(6)C2	6050	0.000153861	1.451379739 Hartree
37	RY*(7)C2	6051	0.000128128	1.680929940 Hartree
38	RY*(8)C2	6052	0.000042663	1.730720295 Hartree
39	RY*(9)C2	6053	0.000004053	1.773512731 Hartree
40	RY*(10)C2	6054	0.000003969	3.832893949 Hartree
41	RY*(1)C3	6055	0.003783752	0.660171098 Hartree
42	RY*(2)C3	6056	0.000894783	0.470629306 Hartree
43	RY*(3)C3	6057	0.000530475	0.584654373 Hartree
44	RY*(4)C3	6058	0.000146018	0.892984035 Hartree
45	RY*(5)C3	6059	0.000112641	1.489930100 Hartree
46	RY*(6)C3	6060	0.000065576	1.498557389 Hartree
47	RY*(7)C3	6061	0.000025625	1.852503804 Hartree
48	RY*(8)C3	6062	0.000006081	1.633819581 Hartree
49	RY*(9)C3	6063	0.000014788	2.026346830 Hartree
50	RY*(10)C3	6064	0.000000251	3.656425643 Hartree
51	RY*(1)H4	6065	0.000542086	0.371759671 Hartree
52	RY*(1)C5	6066	0.003200405	0.625753261 Hartree
53	RY*(2)C5	6067	0.001449934	0.763004777 Hartree
54	RY*(3)C5	6068	0.000500799	0.486495016 Hartree
55	RY*(4)C5	6069	0.000103176	1.492081101 Hartree
56	RY*(5)C5	6070	0.000040144	2.011999744 Hartree
57	RY*(6)C5	6071	0.000001212	3.588077641 Hartree
58	RY*(7)C5	6072	0.000003123	1.727897777 Hartree
59	RY*(8)C5	6073	0.000003022	1.559484898 Hartree
60	RY*(9)C5	6074	0.000003496	1.852218244 Hartree
61	RY*(10)C5	6075	0.000002560	1.666941433 Hartree
62	RY*(1)H6	6076	0.000510231	0.482498461 Hartree
63	RY*(1)H7	6077	0.000717709	0.504963646 Hartree
64	RY*(1)H8	6078	0.000643293	0.518500131 Hartree
65	RY*(1)H9	6079	0.000971442	0.395768407 Hartree
66	RY*(1)C10	6080	0.003200405	0.625753261 Hartree
67	RY*(2)C10	6081	0.001449934	0.763004777 Hartree
68	RY*(3)C10	6082	0.000500799	0.486495016 Hartree
69	RY*(4)C10	6083	0.000103176	1.492081101 Hartree
70	RY*(5)C10	6084	0.000040144	2.011999744 Hartree
71	RY*(6)C10	6085	0.000001212	3.588077641 Hartree
72	RY*(7)C10	6086	0.000003123	1.727897777 Hartree
73	RY*(8)C10	6087	0.000003022	1.559484898 Hartree
74	RY*(9)C10	6088	0.000003496	1.852218244 Hartree
75	RY*(10)C10	6089	0.000002560	1.666941433 Hartree
76	RY*(1)H11	6090	0.000643293	0.518500131 Hartree
77	RY*(1)H12	6091	0.000717709	0.504963646 Hartree
78	RY*(1)H13	6092	0.000510231	0.482498461 Hartree
79	RY*(1)H14	6093	0.000971442	0.395768407 Hartree
80	BD*(1)C1-C2		0.036436566	-0.005523145 Hartree
81	BD*(1)C1-C3		0.026278110	-0.000251254 Hartree
82	BD*(1)C1-C10		0.007581169	0.183210616 Hartree
83	BD*(1)C1-H14		0.017254567	0.242098453 Hartree
84	BD*(1)C2-C3		0.026278110	-0.000251254 Hartree
85	BD*(1)C2-C5		0.007581169	0.183210616 Hartree
86	BD*(1)C2-H9		0.017254567	0.242098453 Hartree
87	BD*(1)C3-H4		0.018773031	0.250905179 Hartree
88	BD*(1)C5-H6		0.004251960	0.259680685 Hartree
89	BD*(1)C5-H7		0.007980981	0.253650729 Hartree
90	BD*(1)C5-H8		0.004317276	0.248488367 Hartree
91	BD*(1)C10-H11		0.004317276	0.248488367 Hartree
92	BD*(1)C10-H12		0.007980981	0.253650729 Hartree
93	BD*(1)C10-H13		0.004251960	0.259680685 Hartree

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